bis[2,3-bis(trifluoromethyl)phenyl]methyl 4-(2-fluoro-4-pentylphenyl)benzoate

C35H25F13O2 — CID 87967317

IUPACbis[2,3-bis(trifluoromethyl)phenyl]methyl 4-(2-fluoro-4-pentylphenyl)benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)OC(c3cccc(C(F)(F)F)c3C(F)(F)F)c3cccc(C(F)(F)F)c3C(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C35H25F13O2/c1-2-3-4-7-19-12-17-22(27(36)18-19)20-13-15-21(16-14-20)31(49)50-30(23-8-5-10-25(32(37,38)39)28(23)34(43,44)45)24-9-6-11-26(33(40,41)42)29(24)35(46,47)48/h5-6,8-18,30H,2-4,7H2,1H3
InChIKeyDBYSCALFXGQRFI-UHFFFAOYSA-N
MW724.56 g/mol
LogP12.25
Rot. Bonds9

About bis[2,3-bis(trifluoromethyl)phenyl]methyl 4-(2-fluoro-4-pentylphenyl)benzoate

bis[2,3-bis(trifluoromethyl)phenyl]methyl 4-(2-fluoro-4-pentylphenyl)benzoate (PubChem CID 87967317) has the molecular formula C35H25F13O2 and a molecular weight of 724.56 g/mol. Its IUPAC name is bis[2,3-bis(trifluoromethyl)phenyl]methyl 4-(2-fluoro-4-pentylphenyl)benzoate.

Molecular Properties

Compound Namebis[2,3-bis(trifluoromethyl)phenyl]methyl 4-(2-fluoro-4-pentylphenyl)benzoate
PubChem CID87967317
Molecular FormulaC35H25F13O2
Molecular Weight724.56 g/mol
Exact Mass724.16
IUPAC Namebis[2,3-bis(trifluoromethyl)phenyl]methyl 4-(2-fluoro-4-pentylphenyl)benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)OC(c3cccc(C(F)(F)F)c3C(F)(F)F)c3cccc(C(F)(F)F)c3C(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C35H25F13O2/c1-2-3-4-7-19-12-17-22(27(36)18-19)20-13-15-21(16-14-20)31(49)50-30(23-8-5-10-25(32(37,38)39)28(23)34(43,44)45)24-9-6-11-26(33(40,41)42)29(24)35(46,47)48/h5-6,8-18,30H,2-4,7H2,1H3
InChIKeyDBYSCALFXGQRFI-UHFFFAOYSA-N
XLogP12.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.56
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2,3-bis(trifluoromethyl)phenyl]methyl 4-(2-fluoro-4-pentylphenyl)benzoate?
The IUPAC name of bis[2,3-bis(trifluoromethyl)phenyl]methyl 4-(2-fluoro-4-pentylphenyl)benzoate (CID 87967317) is bis[2,3-bis(trifluoromethyl)phenyl]methyl 4-(2-fluoro-4-pentylphenyl)benzoate.
What is the SMILES notation for bis[2,3-bis(trifluoromethyl)phenyl]methyl 4-(2-fluoro-4-pentylphenyl)benzoate?
The canonical SMILES for bis[2,3-bis(trifluoromethyl)phenyl]methyl 4-(2-fluoro-4-pentylphenyl)benzoate is CCCCCc1ccc(-c2ccc(C(=O)OC(c3cccc(C(F)(F)F)c3C(F)(F)F)c3cccc(C(F)(F)F)c3C(F)(F)F)cc2)c(F)c1.
What is the InChIKey of bis[2,3-bis(trifluoromethyl)phenyl]methyl 4-(2-fluoro-4-pentylphenyl)benzoate?
The InChIKey is DBYSCALFXGQRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25F13O2/c1-2-3-4-7-19-12-17-22(27(36)18-19)20-13-15-21(16-14-20)31(49)50-30(23-8-5-10-25(32(37,38)39)28(23)34(43,44)45)24-9-6-11-26(33(40,41)42)29(24)35(46,47)48/h5-6,8-18,30H,2-4,7H2,1H3.
What are the key properties of bis[2,3-bis(trifluoromethyl)phenyl]methyl 4-(2-fluoro-4-pentylphenyl)benzoate?
bis[2,3-bis(trifluoromethyl)phenyl]methyl 4-(2-fluoro-4-pentylphenyl)benzoate has a molecular weight of 724.56 g/mol, XLogP of 12.25, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,3-bis(trifluoromethyl)phenyl]methyl 4-(2-fluoro-4-pentylphenyl)benzoate is sourced from PubChem (CID 87967317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).